ion-CSP 2.1.4__tar.gz → 2.1.8__tar.gz

{ion_csp-2.1.4 → ion_csp-2.1.8}/.github/workflows/conda-env-build.yml

@@ -1,6 +1,8 @@
 name: Conda Environment Build
 
-on: [push, pull_request]
+on:
+  release:
+    types: [published]
 
 jobs:
   build-linux:

{ion_csp-2.1.4 → ion_csp-2.1.8}/.gitignore

@@ -34,7 +34,7 @@ server_config
 !complete_config.yaml
 !examples/server/*
 !examples/example_1/*
-!examples/example_2/*
+!examples/example_2/combo_1/*
 model_ori.pt
 logs/*
 dist/*

ion_csp-2.1.8/CHANGELOG.md

@@ -0,0 +1,93 @@
+##  (2025-06-19)
+
+* Introduce importlib.resourses in multiple modules to improve file path management; ([2ea0ac4](https://github.com/Bagabaga007/ion_CSP/commit/2ea0ac4))
+* Update dependencies, improve documentation, and enhance error handling ([b68c9ac](https://github.com/Bagabaga007/ion_CSP/commit/b68c9ac))
+* Update GitHub Actions workflow to trigger builds upon release, modify the steps for updating CHANGEL ([bf651e6](https://github.com/Bagabaga007/ion_CSP/commit/bf651e6))
+* Update update_changelog.yml ([5c3c950](https://github.com/Bagabaga007/ion_CSP/commit/5c3c950))
+* Update update_changelog.yml ([346d034](https://github.com/Bagabaga007/ion_CSP/commit/346d034))
+* Use git hooks to automatcally update CHANGELOG.md ([162ddc4](https://github.com/Bagabaga007/ion_CSP/commit/162ddc4))
+
+
+
+## <small>2.1.5 (2025-06-16)</small>
+
+* Add dependency descriptions for the Scipy version; ([934f0fa](https://github.com/Bagabaga007/ion_CSP/commit/934f0fa))
+* Added the function of automatically updating CHANGELOG; ([3edd170](https://github.com/Bagabaga007/ion_CSP/commit/3edd170))
+* Update version to 2.1.5. ([31087de](https://github.com/Bagabaga007/ion_CSP/commit/31087de))
+
+
+
+## <small>2.1.4 (2025-06-13)</small>
+
+* Optimize the packaging behavior when building pypi distribution packages to make them easier to use ([ad5c1d7](https://github.com/Bagabaga007/ion_CSP/commit/ad5c1d7))
+
+
+
+## <small>2.1.3 (2025-06-11)</small>
+
+* Updata version to 2.1.3 ([d503641](https://github.com/Bagabaga007/ion_CSP/commit/d503641))
+
+
+
+## <small>2.1.2 (2025-06-09)</small>
+
+* Implement centralized management of version numbers and automatic synchronization of multiple config ([1befcf7](https://github.com/Bagabaga007/ion_CSP/commit/1befcf7))
+
+
+
+## <small>2.1.1 (2025-06-09)</small>
+
+* 1. Improve the dockerfile to ensure smooth operation inside the container; ([f034fbe](https://github.com/Bagabaga007/ion_CSP/commit/f034fbe))
+* Add conda environment configuration ([0675303](https://github.com/Bagabaga007/ion_CSP/commit/0675303))
+* Add template configuration files and corresponding usage document in the config folder under the roo ([80a3e3d](https://github.com/Bagabaga007/ion_CSP/commit/80a3e3d))
+* Add unit testing module for task_manager. ([070c86f](https://github.com/Bagabaga007/ion_CSP/commit/070c86f))
+* Added Python version of interactive main function entry and corresponding app files. ([98f7382](https://github.com/Bagabaga007/ion_CSP/commit/98f7382))
+* Added usage and configuration examples in the project root directory. ([bb0d853](https://github.com/Bagabaga007/ion_CSP/commit/bb0d853))
+* Adjust the depencies installation order ([3866521](https://github.com/Bagabaga007/ion_CSP/commit/3866521))
+* Adjust the installation method of the code, use git clone and pip install - e. commands to install t ([7f383b0](https://github.com/Bagabaga007/ion_CSP/commit/7f383b0))
+* After machine learning potential optimization and structure filtering, CSV files were added to summa ([6f29d21](https://github.com/Bagabaga007/ion_CSP/commit/6f29d21))
+* After successfully completing the task using the dpdispatcher module, delete the corresponding folde ([d079b70](https://github.com/Bagabaga007/ion_CSP/commit/d079b70))
+* Change some certain packages installation way to pip installation. ([ff92e05](https://github.com/Bagabaga007/ion_CSP/commit/ff92e05))
+* Change the version number to 2.0.0. ([9ddb0c4](https://github.com/Bagabaga007/ion_CSP/commit/9ddb0c4))
+* committed ([2bef3e2](https://github.com/Bagabaga007/ion_CSP/commit/2bef3e2))
+* Create python-package-conda.yml ([7b1752b](https://github.com/Bagabaga007/ion_CSP/commit/7b1752b))
+* Create python-publish.yml ([1cbba7e](https://github.com/Bagabaga007/ion_CSP/commit/1cbba7e))
+* Create SECURITY.md ([30c455b](https://github.com/Bagabaga007/ion_CSP/commit/30c455b))
+* Delete 1_preparation directory ([05931e7](https://github.com/Bagabaga007/ion_CSP/commit/05931e7))
+* Delete 2_generation directory ([380eedb](https://github.com/Bagabaga007/ion_CSP/commit/380eedb))
+* Delete 3_postprocessing directory ([c4400f0](https://github.com/Bagabaga007/ion_CSP/commit/c4400f0))
+* Fix the bug in environment.yml file ([049d915](https://github.com/Bagabaga007/ion_CSP/commit/049d915))
+* Fully automated EE workflow ([c367bc3](https://github.com/Bagabaga007/ion_CSP/commit/c367bc3))
+* Fully automated ion CSP workflow. ([f8e6c73](https://github.com/Bagabaga007/ion_CSP/commit/f8e6c73))
+* Ignore the big-size dist files ([cb7dcb0](https://github.com/Bagabaga007/ion_CSP/commit/cb7dcb0))
+* Modification of conda package build yml file. ([1d0d5fc](https://github.com/Bagabaga007/ion_CSP/commit/1d0d5fc))
+* Modification of conda package build yml file. ([83f25cb](https://github.com/Bagabaga007/ion_CSP/commit/83f25cb))
+* Modified the yml file for github actions ([f2a8abc](https://github.com/Bagabaga007/ion_CSP/commit/f2a8abc))
+* Modified yml file for github actions ([01f2095](https://github.com/Bagabaga007/ion_CSP/commit/01f2095))
+* Modified yml file for Github actions. ([90bfd07](https://github.com/Bagabaga007/ion_CSP/commit/90bfd07))
+* ok ([a22b9e8](https://github.com/Bagabaga007/ion_CSP/commit/a22b9e8))
+* ok ([7f6d3b1](https://github.com/Bagabaga007/ion_CSP/commit/7f6d3b1))
+* ok ([c13cd0c](https://github.com/Bagabaga007/ion_CSP/commit/c13cd0c))
+* ok ([1a2b2d5](https://github.com/Bagabaga007/ion_CSP/commit/1a2b2d5))
+* ok ([2d8aafd](https://github.com/Bagabaga007/ion_CSP/commit/2d8aafd))
+* ok ([7fbfd27](https://github.com/Bagabaga007/ion_CSP/commit/7fbfd27))
+* ok ([a0b84fc](https://github.com/Bagabaga007/ion_CSP/commit/a0b84fc))
+* ok ([9878e9d](https://github.com/Bagabaga007/ion_CSP/commit/9878e9d))
+* ok ([b07065c](https://github.com/Bagabaga007/ion_CSP/commit/b07065c))
+* ok ([68b6b0a](https://github.com/Bagabaga007/ion_CSP/commit/68b6b0a))
+* ok ([f6a30b0](https://github.com/Bagabaga007/ion_CSP/commit/f6a30b0))
+* ok ([0e434f6](https://github.com/Bagabaga007/ion_CSP/commit/0e434f6))
+* OK ([fd404eb](https://github.com/Bagabaga007/ion_CSP/commit/fd404eb))
+* Refactoring the project structure, configuring packaging parameters, and modifying sub process call  ([bde5189](https://github.com/Bagabaga007/ion_CSP/commit/bde5189))
+* Remove invalid channel and adapt the mixed installation method. ([24832ea](https://github.com/Bagabaga007/ion_CSP/commit/24832ea))
+* Remove the flake8 installation in conda package construction. ([5540449](https://github.com/Bagabaga007/ion_CSP/commit/5540449))
+* Remove torchvision package dependencies to allow pip to attempt to solve the dependency conflict. ([72ccfad](https://github.com/Bagabaga007/ion_CSP/commit/72ccfad))
+* Significantly optimized the logging system and task management of the interactive program entrance. ([15c4628](https://github.com/Bagabaga007/ion_CSP/commit/15c4628))
+* Significantly optimized the program logic of the interactive entrance and fixed a large number of po ([bfec475](https://github.com/Bagabaga007/ion_CSP/commit/bfec475))
+* Unified the interactive interface between shell and Python versions, and uploaded distribution files ([ebf54e3](https://github.com/Bagabaga007/ion_CSP/commit/ebf54e3))
+* Update information in README.md ([01af54c](https://github.com/Bagabaga007/ion_CSP/commit/01af54c))
+* Update README.md and modified the yml file for github action of conda package build ([1ff9020](https://github.com/Bagabaga007/ion_CSP/commit/1ff9020))
+* Update the corresponding information yml to resolve the conda environment configuration actions in G ([c2a01ee](https://github.com/Bagabaga007/ion_CSP/commit/c2a01ee))
+
+
+

{ion_csp-2.1.4 → ion_csp-2.1.8}/CODE_OF_CONDUCT.md

@@ -1,12 +1,15 @@
 # Code of Conduct
 
 ## 1. Purpose
+
 We are committed to creating an open, welcoming, and inclusive community. This Code of Conduct aims to provide a safe environment for all participants, fostering positive interactions and collaboration.
 
 ## 2. Scope
+
 This Code of Conduct applies to all participants, including but not limited to: contributors, maintainers, users, and anyone involved with the project.
 
 ## 3. Expected Behavior
+
 We encourage all participants to:
 
 - **Respect Others**: Honor each person’s viewpoints, experiences, and backgrounds.
@@ -15,6 +18,7 @@ We encourage all participants to:
 - **Accept Constructive Feedback**: Be open to feedback from others and engage in discussions with an open mind.
 
 ## 4. Unacceptable Behavior
+
 The following behaviors are considered unacceptable:
 
 - **Harassment**: This includes threats, malicious attacks, sexism, racism, hate speech, etc.
@@ -22,9 +26,11 @@ The following behaviors are considered unacceptable:
 - **Disruptive Behavior**: Intentionally disrupting others' work or the community environment.
 
 ## 5. Reporting Mechanism
+
 If you witness or experience unacceptable behavior, please report it to the community maintainers promptly. We take every report seriously and will take appropriate action.
 
 ## 6. Consequences
+
 For participants who violate the Code of Conduct, we may take the following actions:
 
 - Warning
@@ -32,7 +38,9 @@ For participants who violate the Code of Conduct, we may take the following acti
 - Permanent ban from participation
 
 ## 7. Applicability
+
 This Code of Conduct applies to all activities related to the project, including online and offline interactions.
 
 ## 8. License
+
 This Code of Conduct follows the [Contributor Covenant](https://opensource.org/osd) and welcomes suggestions and improvements from anyone.

{ion_csp-2.1.4 → ion_csp-2.1.8}/LICENSE

@@ -1,4 +1,4 @@
-MIT License
+# MIT License
 
 Copyright (c) [2025] [ion_CSP]
 

{ion_csp-2.1.4 → ion_csp-2.1.8}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ion_CSP
-Version: 2.1.4
+Version: 2.1.8
 Summary: Crystal Structure Design Software Based on Molecular/Ionic Configuration.
 Home-page: https://github.com/bagabaga007/ion_CSP
 Author: Ze Yang
@@ -13,6 +13,7 @@ Requires-Python: >=3.11
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: ase==3.23.0
+Requires-Dist: scipy==1.15.2
 Requires-Dist: deepmd-kit==3.0.1
 Requires-Dist: torch==2.5.0
 Requires-Dist: dpdispatcher==0.6.7
@@ -27,13 +28,16 @@ Dynamic: home-page
 Dynamic: license-file
 Dynamic: requires-python
 
-# Crystal Structure Design Software V2.1
+# 基于分子/离子构型的晶体结构设计软件 V2.1
 
 ## 项目概述
+
 基于分子/离子构型的晶体结构设计软件通过结合经验公式、机器学习势函数微调、第一性原理分步优化和分子/离子识别技术，实现了从分子/离子构型出发的高效晶体结构设计。该软件采用模块化设计，支持全流程自动化材料筛选，在保证预测精度的同时显著提升计算效率。
 
 ## 功能特性
+
 ### 核心功能
+
 - **双模块工作流**  
   - **EE模块**：基于经验评估的离子组合生成  
   - **CSP模块**：基于离子晶体结构预测的优化筛选  
@@ -47,13 +51,16 @@ Dynamic: requires-python
   - 软链接解析显示实际路径
 
 ### 技术特性
+
 - 跨平台支持（Linux/Docker）
 - 基于Python 3.11+的面向对象架构
 - 集成psutil进程管理
 - 结构化日志记录系统
 
 ## 安装指南
+
 ### 环境要求
+
 | 组件        | 最低版本 |
 |-------------|----------|
 | Python      | 3.11     |
@@ -70,10 +77,13 @@ Dynamic: requires-python
 | rdkit       | 2024.03.3|
 
 ### 安装步骤
+
 ```bash
 pip install ion-csp
 ```
+
 或
+
 ```bash
 # 创建虚拟环境
 python -m venv venv
@@ -86,29 +96,39 @@ pip install -e .
 ```
 
 ## 快速入门
+
 ### 交互模式
+
 ```bash
 ion-csp
 ```
+
 启动交互式命令行界面，支持以下操作：
+
 - 模块选择
 - 日志查看
 - 进程管理
 
 ### 脚本调用
+
 #### EE模块示例
+
 ```bash
 ./scripts/main_EE.sh examples/example_1
 ```
+
 从SMILES表格生成离子组合
 
 #### CSP模块示例
+
 ```bash
 ./scripts/main_CSP.sh examples/example_2
 ```
+
 从离子组合生成并优化晶体结构
 
 ## 技术架构
+
 ```mermaid
 graph TD
     A[用户界面] --> B[任务管理器]
@@ -117,34 +137,32 @@ graph TD
     B --> E[日志系统]
     B --> F[任务调度]
     C --> G[经验评估引擎]
-    D --> H[晶体预测引擎]
+    D --> H[离子晶体结构预测引擎]
     E --> I[结构化日志]
     F --> J[进程终止]
 ```
 
 ## 贡献指南
+
 1. Fork仓库并创建特性分支
 2. 编写单元测试覆盖新功能
 3. 提交Pull Request时注明关联Issue
 4. 遵循PEP8代码规范
 
 ## 许可证
-本项目采用MIT许可证，详见LICENSE文件。
 
-## 技术支持
-- **文档更新**：2025年6月
-- **最新版本**：v2.1.4
-- **问题追踪**：https://github.com/bagabaga007/ion_CSP/issues
+本项目采用MIT许可证，详见LICENSE文件。
 
 ---
 
-# Crystal Structure Design Software V2.1
-
 ## Project Overview
+
 This software enables efficient crystal structure design from molecular/ion configurations by integrating empirical formulas, tuned machine learning potentials, stepwise first-principles optimization, and molecular/ion recognition techniques. The modular architecture ensures extensibility and maintainability while maintaining prediction accuracy.
 
 ## Key Features
+
 ### Core Functionalities
+
 - **Dual-Module Workflow**
   - **EE Module**: Empirical evaluation-based ion combination generation
   - **CSP Module**: Ion crystal structure prediction and optimization
@@ -158,13 +176,16 @@ This software enables efficient crystal structure design from molecular/ion conf
   - Symlink resolution for actual log paths
 
 ### Technical Specifications
+
 - Cross-platform support (Linux/Docker)
 - Object-oriented architecture with Python 3.11+
 - Integrated process management via psutil
 - Structured logging system
 
 ## Installation
+
 ### Prerequisites
+
 | Component   | Min Version |
 |-------------|-------------|
 | Python      | 3.11     |
@@ -181,6 +202,7 @@ This software enables efficient crystal structure design from molecular/ion conf
 | rdkit       | 2024.03.3|
 
 ### Installation Steps
+
 ```bash
 # Create virtual environment
 python -m venv venv
@@ -193,29 +215,39 @@ pip install -e .
 ```
 
 ## Quick Start
+
 ### Interactive Mode
+
 ```bash
 ion-csp
 ```
+
 Launches CLI interface with:
+
 - Module selection
 - Log management
 - Process control
 
 ### Script Execution
+
 #### EE Module Example
+
 ```bash
 ./scripts/main_EE.sh examples/example_1
 ```
+
 Generates ion combinations from SMILES tables
 
 #### CSP Module Example
+
 ```bash
 ./scripts/main_CSP.sh examples/example_2
 ```
+
 Optimizes crystal structures from ion combinations
 
 ## Technical Architecture
+
 ```mermaid
 graph TD
     A[User Interface] --> B[Task Manager]
@@ -224,21 +256,18 @@ graph TD
     B --> E[Log System]
     B --> F[Task Scheduler]
     C --> G[Empirical Evaluation Engine]
-    D --> H[Crystal Prediction Engine]
+    D --> H[Ionic Crystal Structure Prediction Engine]
     E --> I[Structured Logs]
     F --> J[Process Termination]
 ```
 
 ## Contribution Guide
+
 1. Fork repository and create feature branch
 2. Write unit tests for new features
 3. Submit PR with issue reference
 4. Follow PEP8 coding standards
 
 ## License
-MIT License, see LICENSE file.
 
-## Support
-- Documentation last updated: June 2025
-- Latest version: v2.1.4
-- Issue tracker: https://github.com/bagabaga007/ion_CSP/issues
+MIT License, see LICENSE file.

{ion_csp-2.1.4 → ion_csp-2.1.8}/README.md

@@ -1,10 +1,13 @@
-# Crystal Structure Design Software V2.1
+# 基于分子/离子构型的晶体结构设计软件 V2.1
 
 ## 项目概述
+
 基于分子/离子构型的晶体结构设计软件通过结合经验公式、机器学习势函数微调、第一性原理分步优化和分子/离子识别技术，实现了从分子/离子构型出发的高效晶体结构设计。该软件采用模块化设计，支持全流程自动化材料筛选，在保证预测精度的同时显著提升计算效率。
 
 ## 功能特性
+
 ### 核心功能
+
 - **双模块工作流**  
   - **EE模块**：基于经验评估的离子组合生成  
   - **CSP模块**：基于离子晶体结构预测的优化筛选  
@@ -18,13 +21,16 @@
   - 软链接解析显示实际路径
 
 ### 技术特性
+
 - 跨平台支持（Linux/Docker）
 - 基于Python 3.11+的面向对象架构
 - 集成psutil进程管理
 - 结构化日志记录系统
 
 ## 安装指南
+
 ### 环境要求
+
 | 组件        | 最低版本 |
 |-------------|----------|
 | Python      | 3.11     |
@@ -41,10 +47,13 @@
 | rdkit       | 2024.03.3|
 
 ### 安装步骤
+
 ```bash
 pip install ion-csp
 ```
+
 或
+
 ```bash
 # 创建虚拟环境
 python -m venv venv
@@ -57,29 +66,39 @@ pip install -e .
 ```
 
 ## 快速入门
+
 ### 交互模式
+
 ```bash
 ion-csp
 ```
+
 启动交互式命令行界面，支持以下操作：
+
 - 模块选择
 - 日志查看
 - 进程管理
 
 ### 脚本调用
+
 #### EE模块示例
+
 ```bash
 ./scripts/main_EE.sh examples/example_1
 ```
+
 从SMILES表格生成离子组合
 
 #### CSP模块示例
+
 ```bash
 ./scripts/main_CSP.sh examples/example_2
 ```
+
 从离子组合生成并优化晶体结构
 
 ## 技术架构
+
 ```mermaid
 graph TD
     A[用户界面] --> B[任务管理器]
@@ -88,34 +107,32 @@ graph TD
     B --> E[日志系统]
     B --> F[任务调度]
     C --> G[经验评估引擎]
-    D --> H[晶体预测引擎]
+    D --> H[离子晶体结构预测引擎]
     E --> I[结构化日志]
     F --> J[进程终止]
 ```
 
 ## 贡献指南
+
 1. Fork仓库并创建特性分支
 2. 编写单元测试覆盖新功能
 3. 提交Pull Request时注明关联Issue
 4. 遵循PEP8代码规范
 
 ## 许可证
-本项目采用MIT许可证，详见LICENSE文件。
 
-## 技术支持
-- **文档更新**：2025年6月
-- **最新版本**：v2.1.4
-- **问题追踪**：https://github.com/bagabaga007/ion_CSP/issues
+本项目采用MIT许可证，详见LICENSE文件。
 
 ---
 
-# Crystal Structure Design Software V2.1
-
 ## Project Overview
+
 This software enables efficient crystal structure design from molecular/ion configurations by integrating empirical formulas, tuned machine learning potentials, stepwise first-principles optimization, and molecular/ion recognition techniques. The modular architecture ensures extensibility and maintainability while maintaining prediction accuracy.
 
 ## Key Features
+
 ### Core Functionalities
+
 - **Dual-Module Workflow**
   - **EE Module**: Empirical evaluation-based ion combination generation
   - **CSP Module**: Ion crystal structure prediction and optimization
@@ -129,13 +146,16 @@ This software enables efficient crystal structure design from molecular/ion conf
   - Symlink resolution for actual log paths
 
 ### Technical Specifications
+
 - Cross-platform support (Linux/Docker)
 - Object-oriented architecture with Python 3.11+
 - Integrated process management via psutil
 - Structured logging system
 
 ## Installation
+
 ### Prerequisites
+
 | Component   | Min Version |
 |-------------|-------------|
 | Python      | 3.11     |
@@ -152,6 +172,7 @@ This software enables efficient crystal structure design from molecular/ion conf
 | rdkit       | 2024.03.3|
 
 ### Installation Steps
+
 ```bash
 # Create virtual environment
 python -m venv venv
@@ -164,29 +185,39 @@ pip install -e .
 ```
 
 ## Quick Start
+
 ### Interactive Mode
+
 ```bash
 ion-csp
 ```
+
 Launches CLI interface with:
+
 - Module selection
 - Log management
 - Process control
 
 ### Script Execution
+
 #### EE Module Example
+
 ```bash
 ./scripts/main_EE.sh examples/example_1
 ```
+
 Generates ion combinations from SMILES tables
 
 #### CSP Module Example
+
 ```bash
 ./scripts/main_CSP.sh examples/example_2
 ```
+
 Optimizes crystal structures from ion combinations
 
 ## Technical Architecture
+
 ```mermaid
 graph TD
     A[User Interface] --> B[Task Manager]
@@ -195,21 +226,18 @@ graph TD
     B --> E[Log System]
     B --> F[Task Scheduler]
     C --> G[Empirical Evaluation Engine]
-    D --> H[Crystal Prediction Engine]
+    D --> H[Ionic Crystal Structure Prediction Engine]
     E --> I[Structured Logs]
     F --> J[Process Termination]
 ```
 
 ## Contribution Guide
+
 1. Fork repository and create feature branch
 2. Write unit tests for new features
 3. Submit PR with issue reference
 4. Follow PEP8 coding standards
 
 ## License
-MIT License, see LICENSE file.
 
-## Support
-- Documentation last updated: June 2025
-- Latest version: v2.1.4
-- Issue tracker: https://github.com/bagabaga007/ion_CSP/issues
+MIT License, see LICENSE file.

{ion_csp-2.1.4 → ion_csp-2.1.8}/environment.yml

@@ -9,6 +9,7 @@ dependencies:
   - wheel
   - setuptools-scm
   - ase=3.23.0
+  - scipy=1.15.2
   - numpy=1.26.4
   - paramiko=3.5.1
   - pyxtal=1.0.4

{ion_csp-2.1.4 → ion_csp-2.1.8}/examples/example_1/config.yaml

@@ -5,8 +5,8 @@ convert_SMILES:
   group_screen: '[N+](=O)[O-]'  # 对于官能团SMILES码的筛选
   group_screen_invert: False    # 对官能团的反选与否，默认为否
   group_name: 'nitro'           # 自定义官能团的名字
-  machine: '/workplace/yz/ion_CSP/server_config/JLU_184/JLU_184_machine.yaml'       # 进行Gaussian优化计算的机器参数
-  resources: '/workplace/yz/ion_CSP/server_config/JLU_184/JLU_184_resources.yaml'   # 进行Gaussian优化计算的资源参数
+  machine: '/workplace/yz/server_config/JLU_184/JLU_184_machine.yaml'       # 进行Gaussian优化计算的机器参数
+  resources: '/workplace/yz/server_config/JLU_184/JLU_184_resources.yaml'   # 进行Gaussian优化计算的资源参数
   nodes: 2                                       # 占用CPU节点数
 
 empirical_estimate:

ion_csp-2.1.8/examples/example_2/combo_1/ACEGUL.gjf

@@ -0,0 +1,52 @@
+%chk=ACEGUL.chk
+#P B3LYP/6-31G*
+
+Generated by Multiwfn
+
+  2  1
+N     -8.85445800    1.16769800   -0.82613100
+C     -7.51188600    0.79604300   -1.39674800
+C     -6.64062000    0.51301100   -0.14343300
+O     -7.17789900    0.66140600    0.96160300
+N     -5.38721700    0.13316700   -0.35345900
+C     -4.46205400   -0.20831200    0.71651500
+C     -3.20392200   -0.77263500    0.02766800
+O     -3.12529600   -0.75732700   -1.19870700
+N     -2.24661000   -1.24796200    0.85659800
+C     -1.06313000   -1.97387400    0.37835200
+C      0.26454300   -1.39546100    0.88306300
+C      0.60957700   -0.02832200    0.27563600
+N      1.91503200    0.47502200    0.71356300
+C      3.06604500    0.08505400    0.12656900
+O      3.12763100   -0.70786400   -0.81177900
+C      4.35771500    0.70661500    0.69082000
+N      5.44682100    0.15431500   -0.10026000
+C      6.72205500    0.46195500    0.09443400
+O      7.15763400    1.23824800    0.95444000
+C      7.76176800   -0.21253700   -0.84052000
+N      9.08126400    0.33625100   -0.36731300
+H     -8.66790300    1.10940100    0.22378300
+H     -9.60162300    0.51452400   -1.08076500
+H     -9.15892900    2.11356800   -1.07514700
+H     -7.61516300   -0.08204000   -2.03682300
+H     -7.12388500    1.62710300   -1.98863200
+H     -4.98249600   -0.00586500   -1.28265500
+H     -4.91435800   -0.94591800    1.38898000
+H     -4.21571600    0.67815000    1.31357400
+H     -2.45176400   -1.29254900    1.84769600
+H     -1.14662200   -3.02050700    0.69318000
+H     -1.10966200   -1.95378900   -0.71279900
+H      0.25647500   -1.32898800    1.97961800
+H      1.05598800   -2.10413800    0.61469800
+H      0.63528600   -0.10183900   -0.81527000
+H     -0.13821400    0.72385000    0.54321900
+H      1.95400500    1.10655900    1.50281100
+H      4.48671000    0.45591700    1.75038000
+H      4.33784700    1.79954800    0.60795100
+H      5.11993800   -0.49151000   -0.82334900
+H      7.60892000    0.05326200   -1.88810800
+H      7.76108500   -1.29970500   -0.74300200
+H      8.77579500    0.97687800    0.43098100
+H      9.57746300    0.88065500   -1.07929300
+H      9.71982600   -0.38170200   -0.01193900
+